USER MOD reduce.3.24.130724 H: found=0, std=0, add=94, rem=0, adj=2 USER MOD reduce.3.24.130724 removed 95 hydrogens (0 hets) USER MOD ----------------------------------------------------------------- USER MOD scores for adjustable sidechains, with "set" totals for H,N and Q USER MOD "o" means original, "f" means flipped, "180deg" is methyl default USER MOD "!" flags a clash with an overlap of 0.40A or greater USER MOD flip categories: "K"=keep, "C"=clashes, "X"=uncertain, "F"=flip USER MOD Single : A 19 SER OG : rot 180:sc= 0 USER MOD Single : A 20 LYS NZ :NH3+ 166:sc= -0.0317 (180deg=-0.189) USER MOD ----------------------------------------------------------------- ATOM 271 N VAL A 17 1.710 -1.706 -1.136 1.00 0.00 N ATOM 272 CA VAL A 17 2.454 -0.468 -1.338 1.00 0.00 C ATOM 273 C VAL A 17 3.615 -0.389 -0.370 1.00 0.00 C ATOM 274 O VAL A 17 4.608 0.278 -0.622 1.00 0.00 O ATOM 275 CB VAL A 17 1.547 0.769 -1.177 1.00 0.00 C ATOM 276 CG1 VAL A 17 1.363 1.164 0.280 1.00 0.00 C ATOM 277 CG2 VAL A 17 2.063 1.938 -2.002 1.00 0.00 C ATOM 0 HA VAL A 17 2.837 -0.474 -2.358 1.00 0.00 H new ATOM 0 HB VAL A 17 0.563 0.493 -1.557 1.00 0.00 H new ATOM 0 HG11 VAL A 17 0.717 2.040 0.341 1.00 0.00 H new ATOM 0 HG12 VAL A 17 0.907 0.338 0.826 1.00 0.00 H new ATOM 0 HG13 VAL A 17 2.333 1.398 0.719 1.00 0.00 H new ATOM 0 HG21 VAL A 17 1.404 2.796 -1.869 1.00 0.00 H new ATOM 0 HG22 VAL A 17 3.069 2.199 -1.674 1.00 0.00 H new ATOM 0 HG23 VAL A 17 2.086 1.658 -3.055 1.00 0.00 H new ATOM 287 N ALA A 18 3.483 -1.092 0.734 1.00 0.00 N ATOM 288 CA ALA A 18 4.575 -1.213 1.695 1.00 0.00 C ATOM 289 C ALA A 18 5.787 -1.879 1.047 1.00 0.00 C ATOM 290 O ALA A 18 6.923 -1.700 1.483 1.00 0.00 O ATOM 291 CB ALA A 18 4.133 -1.997 2.920 1.00 0.00 C ATOM 0 H ALA A 18 2.633 -1.591 0.995 1.00 0.00 H new ATOM 0 HA ALA A 18 4.858 -0.210 2.014 1.00 0.00 H new ATOM 0 HB1 ALA A 18 4.963 -2.074 3.622 1.00 0.00 H new ATOM 0 HB2 ALA A 18 3.299 -1.484 3.399 1.00 0.00 H new ATOM 0 HB3 ALA A 18 3.819 -2.996 2.619 1.00 0.00 H new ATOM 297 N SER A 19 5.541 -2.629 -0.016 1.00 0.00 N ATOM 298 CA SER A 19 6.600 -3.281 -0.760 1.00 0.00 C ATOM 299 C SER A 19 6.991 -2.397 -1.933 1.00 0.00 C ATOM 300 O SER A 19 7.834 -2.749 -2.755 1.00 0.00 O ATOM 301 CB SER A 19 6.113 -4.633 -1.265 1.00 0.00 C ATOM 302 OG SER A 19 5.532 -5.390 -0.213 1.00 0.00 O ATOM 0 H SER A 19 4.605 -2.801 -0.384 1.00 0.00 H new ATOM 0 HA SER A 19 7.466 -3.438 -0.116 1.00 0.00 H new ATOM 0 HB2 SER A 19 5.381 -4.486 -2.059 1.00 0.00 H new ATOM 0 HB3 SER A 19 6.947 -5.185 -1.698 1.00 0.00 H new ATOM 0 HG SER A 19 5.225 -6.253 -0.562 1.00 0.00 H new ATOM 308 N LYS A 20 6.361 -1.236 -1.993 1.00 0.00 N ATOM 309 CA LYS A 20 6.604 -0.279 -3.046 1.00 0.00 C ATOM 310 C LYS A 20 7.246 0.962 -2.461 1.00 0.00 C ATOM 311 O LYS A 20 7.410 1.977 -3.134 1.00 0.00 O ATOM 312 CB LYS A 20 5.302 0.082 -3.760 1.00 0.00 C ATOM 313 CG LYS A 20 4.964 -0.820 -4.942 1.00 0.00 C ATOM 314 CD LYS A 20 4.893 -2.288 -4.550 1.00 0.00 C ATOM 315 CE LYS A 20 4.611 -3.172 -5.752 1.00 0.00 C ATOM 316 NZ LYS A 20 5.720 -3.136 -6.742 1.00 0.00 N ATOM 0 H LYS A 20 5.666 -0.935 -1.309 1.00 0.00 H new ATOM 0 HA LYS A 20 7.278 -0.723 -3.779 1.00 0.00 H new ATOM 0 HB2 LYS A 20 4.484 0.041 -3.041 1.00 0.00 H new ATOM 0 HB3 LYS A 20 5.367 1.112 -4.111 1.00 0.00 H new ATOM 0 HG2 LYS A 20 4.008 -0.514 -5.367 1.00 0.00 H new ATOM 0 HG3 LYS A 20 5.716 -0.691 -5.721 1.00 0.00 H new ATOM 0 HD2 LYS A 20 5.834 -2.588 -4.089 1.00 0.00 H new ATOM 0 HD3 LYS A 20 4.112 -2.429 -3.802 1.00 0.00 H new ATOM 0 HE2 LYS A 20 4.455 -4.198 -5.419 1.00 0.00 H new ATOM 0 HE3 LYS A 20 3.687 -2.849 -6.231 1.00 0.00 H new ATOM 0 HZ1 LYS A 20 5.606 -3.917 -7.420 1.00 0.00 H new ATOM 0 HZ2 LYS A 20 5.701 -2.230 -7.252 1.00 0.00 H new ATOM 0 HZ3 LYS A 20 6.630 -3.236 -6.248 1.00 0.00 H new ATOM 330 N VAL A 21 7.607 0.860 -1.189 1.00 0.00 N ATOM 331 CA VAL A 21 8.154 1.982 -0.448 1.00 0.00 C ATOM 332 C VAL A 21 9.360 1.538 0.368 1.00 0.00 C ATOM 333 O VAL A 21 10.336 2.264 0.505 1.00 0.00 O ATOM 334 CB VAL A 21 7.101 2.612 0.498 1.00 0.00 C ATOM 335 CG1 VAL A 21 5.834 2.955 -0.259 1.00 0.00 C ATOM 336 CG2 VAL A 21 6.784 1.692 1.669 1.00 0.00 C ATOM 0 H VAL A 21 7.528 0.000 -0.646 1.00 0.00 H new ATOM 0 HA VAL A 21 8.456 2.735 -1.176 1.00 0.00 H new ATOM 0 HB VAL A 21 7.529 3.532 0.898 1.00 0.00 H new ATOM 0 HG11 VAL A 21 5.109 3.396 0.425 1.00 0.00 H new ATOM 0 HG12 VAL A 21 6.065 3.667 -1.051 1.00 0.00 H new ATOM 0 HG13 VAL A 21 5.415 2.049 -0.697 1.00 0.00 H new ATOM 0 HG21 VAL A 21 6.042 2.165 2.313 1.00 0.00 H new ATOM 0 HG22 VAL A 21 6.390 0.748 1.293 1.00 0.00 H new ATOM 0 HG23 VAL A 21 7.693 1.504 2.240 1.00 0.00 H new ATOM 346 N ALA A 22 9.296 0.327 0.890 1.00 0.00 N ATOM 347 CA ALA A 22 10.380 -0.210 1.692 1.00 0.00 C ATOM 348 C ALA A 22 11.642 -0.435 0.857 1.00 0.00 C ATOM 349 O ALA A 22 12.724 -0.013 1.266 1.00 0.00 O ATOM 350 CB ALA A 22 9.929 -1.493 2.359 1.00 0.00 C ATOM 0 H ALA A 22 8.503 -0.304 0.773 1.00 0.00 H new ATOM 0 HA ALA A 22 10.637 0.519 2.461 1.00 0.00 H new ATOM 0 HB1 ALA A 22 10.743 -1.896 2.961 1.00 0.00 H new ATOM 0 HB2 ALA A 22 9.071 -1.288 3.000 1.00 0.00 H new ATOM 0 HB3 ALA A 22 9.647 -2.220 1.597 1.00 0.00 H new ATOM 356 N PRO A 23 11.540 -1.075 -0.331 1.00 0.00 N ATOM 357 CA PRO A 23 12.706 -1.332 -1.169 1.00 0.00 C ATOM 358 C PRO A 23 13.207 -0.057 -1.825 1.00 0.00 C ATOM 359 O PRO A 23 14.368 0.040 -2.220 1.00 0.00 O ATOM 360 CB PRO A 23 12.204 -2.318 -2.233 1.00 0.00 C ATOM 361 CG PRO A 23 10.841 -2.725 -1.790 1.00 0.00 C ATOM 362 CD PRO A 23 10.322 -1.592 -0.963 1.00 0.00 C ATOM 0 HA PRO A 23 13.543 -1.724 -0.591 1.00 0.00 H new ATOM 0 HB2 PRO A 23 12.173 -1.851 -3.217 1.00 0.00 H new ATOM 0 HB3 PRO A 23 12.865 -3.181 -2.311 1.00 0.00 H new ATOM 0 HG2 PRO A 23 10.192 -2.913 -2.646 1.00 0.00 H new ATOM 0 HG3 PRO A 23 10.878 -3.647 -1.210 1.00 0.00 H new ATOM 0 HD2 PRO A 23 9.830 -0.836 -1.574 1.00 0.00 H new ATOM 0 HD3 PRO A 23 9.594 -1.929 -0.225 1.00 0.00 H new ATOM 370 N VAL A 24 12.326 0.934 -1.927 1.00 0.00 N ATOM 371 CA VAL A 24 12.708 2.201 -2.530 1.00 0.00 C ATOM 372 C VAL A 24 13.501 3.044 -1.533 1.00 0.00 C ATOM 373 O VAL A 24 14.524 3.616 -1.882 1.00 0.00 O ATOM 374 CB VAL A 24 11.505 2.995 -3.103 1.00 0.00 C ATOM 375 CG1 VAL A 24 10.613 2.076 -3.908 1.00 0.00 C ATOM 376 CG2 VAL A 24 10.709 3.718 -2.030 1.00 0.00 C ATOM 0 H VAL A 24 11.359 0.884 -1.605 1.00 0.00 H new ATOM 0 HA VAL A 24 13.343 1.965 -3.384 1.00 0.00 H new ATOM 0 HB VAL A 24 11.911 3.768 -3.756 1.00 0.00 H new ATOM 0 HG11 VAL A 24 9.771 2.643 -4.306 1.00 0.00 H new ATOM 0 HG12 VAL A 24 11.183 1.646 -4.732 1.00 0.00 H new ATOM 0 HG13 VAL A 24 10.241 1.276 -3.267 1.00 0.00 H new ATOM 0 HG21 VAL A 24 9.881 4.256 -2.492 1.00 0.00 H new ATOM 0 HG22 VAL A 24 10.318 2.993 -1.316 1.00 0.00 H new ATOM 0 HG23 VAL A 24 11.356 4.425 -1.511 1.00 0.00 H new ATOM 386 N VAL A 25 13.058 3.073 -0.277 1.00 0.00 N ATOM 387 CA VAL A 25 13.771 3.795 0.778 1.00 0.00 C ATOM 388 C VAL A 25 15.077 3.114 1.073 1.00 0.00 C ATOM 389 O VAL A 25 16.040 3.727 1.509 1.00 0.00 O ATOM 390 CB VAL A 25 12.927 3.887 2.058 1.00 0.00 C ATOM 391 CG1 VAL A 25 13.697 4.566 3.181 1.00 0.00 C ATOM 392 CG2 VAL A 25 11.654 4.646 1.759 1.00 0.00 C ATOM 0 H VAL A 25 12.208 2.605 0.036 1.00 0.00 H new ATOM 0 HA VAL A 25 13.962 4.808 0.425 1.00 0.00 H new ATOM 0 HB VAL A 25 12.684 2.878 2.391 1.00 0.00 H new ATOM 0 HG11 VAL A 25 13.072 4.615 4.073 1.00 0.00 H new ATOM 0 HG12 VAL A 25 14.599 3.995 3.401 1.00 0.00 H new ATOM 0 HG13 VAL A 25 13.973 5.575 2.875 1.00 0.00 H new ATOM 0 HG21 VAL A 25 11.050 4.715 2.664 1.00 0.00 H new ATOM 0 HG22 VAL A 25 11.902 5.649 1.411 1.00 0.00 H new ATOM 0 HG23 VAL A 25 11.091 4.122 0.986 1.00 0.00 H new ATOM 402 N ALA A 26 15.111 1.848 0.779 1.00 0.00 N ATOM 403 CA ALA A 26 16.322 1.079 0.883 1.00 0.00 C ATOM 404 C ALA A 26 17.305 1.483 -0.208 1.00 0.00 C ATOM 405 O ALA A 26 18.462 1.073 -0.205 1.00 0.00 O ATOM 406 CB ALA A 26 15.951 -0.372 0.808 1.00 0.00 C ATOM 0 H ALA A 26 14.301 1.316 0.460 1.00 0.00 H new ATOM 0 HA ALA A 26 16.824 1.269 1.832 1.00 0.00 H new ATOM 0 HB1 ALA A 26 16.851 -0.982 0.884 1.00 0.00 H new ATOM 0 HB2 ALA A 26 15.276 -0.618 1.627 1.00 0.00 H new ATOM 0 HB3 ALA A 26 15.456 -0.572 -0.142 1.00 0.00 H new ATOM 412 N ALA A 27 16.820 2.304 -1.134 1.00 0.00 N ATOM 413 CA ALA A 27 17.647 2.869 -2.186 1.00 0.00 C ATOM 414 C ALA A 27 17.852 4.364 -1.949 1.00 0.00 C ATOM 415 O ALA A 27 18.826 4.954 -2.417 1.00 0.00 O ATOM 416 CB ALA A 27 17.005 2.629 -3.547 1.00 0.00 C ATOM 0 H ALA A 27 15.843 2.594 -1.173 1.00 0.00 H new ATOM 0 HA ALA A 27 18.620 2.378 -2.170 1.00 0.00 H new ATOM 0 HB1 ALA A 27 17.635 3.057 -4.327 1.00 0.00 H new ATOM 0 HB2 ALA A 27 16.898 1.557 -3.715 1.00 0.00 H new ATOM 0 HB3 ALA A 27 16.023 3.101 -3.574 1.00 0.00 H new ATOM 422 N PHE A 28 16.920 4.968 -1.218 1.00 0.00 N ATOM 423 CA PHE A 28 16.991 6.383 -0.883 1.00 0.00 C ATOM 424 C PHE A 28 17.882 6.597 0.327 1.00 0.00 C ATOM 425 O PHE A 28 18.665 7.543 0.384 1.00 0.00 O ATOM 426 CB PHE A 28 15.590 6.931 -0.609 1.00 0.00 C ATOM 427 CG PHE A 28 14.815 7.245 -1.838 1.00 0.00 C ATOM 428 CD1 PHE A 28 13.933 6.319 -2.324 1.00 0.00 C ATOM 429 CD2 PHE A 28 14.964 8.446 -2.508 1.00 0.00 C ATOM 430 CE1 PHE A 28 13.203 6.559 -3.449 1.00 0.00 C ATOM 431 CE2 PHE A 28 14.231 8.706 -3.651 1.00 0.00 C ATOM 432 CZ PHE A 28 13.344 7.756 -4.124 1.00 0.00 C ATOM 0 H PHE A 28 16.099 4.492 -0.844 1.00 0.00 H new ATOM 0 HA PHE A 28 17.420 6.919 -1.730 1.00 0.00 H new ATOM 0 HB2 PHE A 28 15.035 6.203 -0.017 1.00 0.00 H new ATOM 0 HB3 PHE A 28 15.676 7.834 -0.005 1.00 0.00 H new ATOM 0 HD1 PHE A 28 13.813 5.379 -1.806 1.00 0.00 H new ATOM 0 HD2 PHE A 28 15.658 9.185 -2.136 1.00 0.00 H new ATOM 0 HE1 PHE A 28 12.513 5.812 -3.814 1.00 0.00 H new ATOM 0 HE2 PHE A 28 14.350 9.645 -4.171 1.00 0.00 H new ATOM 0 HZ PHE A 28 12.765 7.949 -5.015 1.00 0.00 H new ATOM 442 N ALA A 29 17.746 5.707 1.293 1.00 0.00 N ATOM 443 CA ALA A 29 18.522 5.765 2.513 1.00 0.00 C ATOM 444 C ALA A 29 19.884 5.118 2.304 1.00 0.00 C ATOM 445 O ALA A 29 20.914 5.701 2.643 1.00 0.00 O ATOM 446 CB ALA A 29 17.763 5.078 3.635 1.00 0.00 C ATOM 0 H ALA A 29 17.093 4.924 1.251 1.00 0.00 H new ATOM 0 HA ALA A 29 18.683 6.808 2.788 1.00 0.00 H new ATOM 0 HB1 ALA A 29 18.350 5.123 4.552 1.00 0.00 H new ATOM 0 HB2 ALA A 29 16.808 5.581 3.790 1.00 0.00 H new ATOM 0 HB3 ALA A 29 17.585 4.036 3.369 1.00 0.00 H new